data_A1B2T
# 
_chem_comp.id                                    A1B2T 
_chem_comp.name                                  "(3S)-N~1~-[1-methyl-4-(methylsulfanyl)-1H-pyrazol-3-yl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H19 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        297.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7I4F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1B2T N1  N1  N 0 1 Y N N N N N 7.652  10.993 25.624 2.548  -1.537 0.085  N1  A1B2T 1  
A1B2T N3  N2  N 0 1 N N N N N N 9.884  13.683 22.475 -1.596 -1.165 -0.425 N3  A1B2T 2  
A1B2T C4  C1  C 0 1 Y N N N N N 8.539  11.054 24.627 1.917  -0.394 -0.044 C4  A1B2T 3  
A1B2T C5  C2  C 0 1 N N N N N N 9.018  12.681 22.812 -0.277 -1.312 -0.191 C5  A1B2T 4  
A1B2T C6  C3  C 0 1 N N N N N N 10.949 14.273 23.303 -2.469 -2.340 -0.551 C6  A1B2T 5  
A1B2T C7  C4  C 0 1 N N N N N N 12.315 14.079 22.658 -3.636 -2.195 0.432  C7  A1B2T 6  
A1B2T C8  C5  C 0 1 N N N N N N 12.309 14.526 21.185 -4.341 -0.859 0.187  C8  A1B2T 7  
A1B2T C10 C6  C 0 1 N N N N N N 11.111 14.427 18.960 -4.063 1.606  0.220  C10 A1B2T 8  
A1B2T O1  O1  O 0 1 N N N N N N 10.654 15.541 18.676 -5.234 1.624  -0.093 O1  A1B2T 9  
A1B2T N4  N3  N 0 1 N N N N N N 11.592 13.593 18.057 -3.390 2.763  0.381  N4  A1B2T 10 
A1B2T C9  C7  C 0 1 N N S N N N 11.132 13.928 20.396 -3.359 0.290  0.430  C9  A1B2T 11 
A1B2T C11 C8  C 0 1 N N N N N N 9.833  14.265 21.131 -2.190 0.173  -0.553 C11 A1B2T 12 
A1B2T O   O2  O 0 1 N N N N N N 8.232  12.209 22.003 0.185  -2.418 0.013  O   A1B2T 13 
A1B2T N2  N4  N 0 1 N N N N N N 9.036  12.248 24.137 0.530  -0.233 -0.182 N2  A1B2T 14 
A1B2T N   N5  N 0 1 Y N N N N N 7.447  9.667  25.814 3.919  -1.273 0.197  N   A1B2T 15 
A1B2T C3  C9  C 0 1 N N N N N N 6.510  9.228  26.836 4.979  -2.271 0.356  C3  A1B2T 16 
A1B2T C2  C10 C 0 1 Y N N N N N 8.168  8.899  24.983 4.094  0.075  0.130  C2  A1B2T 17 
A1B2T C1  C11 C 0 1 Y N N N N N 8.908  9.727  24.182 2.870  0.641  -0.019 C1  A1B2T 18 
A1B2T S   S1  S 0 1 N N N N N N 10.035 9.295  22.913 2.533  2.365  -0.157 S   A1B2T 19 
A1B2T C   C12 C 0 1 N N N N N N 11.427 10.327 23.233 4.183  3.113  -0.049 C   A1B2T 20 
A1B2T H10 H1  H 0 1 N N N N N N 10.757 15.350 23.422 -2.855 -2.402 -1.568 H10 A1B2T 21 
A1B2T H9  H2  H 0 1 N N N N N N 10.946 13.789 24.291 -1.904 -3.242 -0.316 H9  A1B2T 22 
A1B2T H11 H3  H 0 1 N N N N N N 13.059 14.673 23.209 -4.342 -3.012 0.282  H11 A1B2T 23 
A1B2T H12 H4  H 0 1 N N N N N N 12.586 13.014 22.708 -3.257 -2.225 1.454  H12 A1B2T 24 
A1B2T H13 H5  H 0 1 N N N N N N 12.237 15.623 21.149 -4.698 -0.820 -0.842 H13 A1B2T 25 
A1B2T H14 H6  H 0 1 N N N N N N 13.250 14.204 20.714 -5.186 -0.764 0.869  H14 A1B2T 26 
A1B2T H16 H7  H 0 1 N N N N N N 11.598 13.851 17.091 -3.843 3.610  0.246  H16 A1B2T 27 
A1B2T H15 H8  H 0 1 N N N N N N 11.950 12.703 18.339 -2.453 2.748  0.631  H15 A1B2T 28 
A1B2T H   H9  H 0 1 N N N N N N 11.248 12.834 20.382 -2.983 0.237  1.452  H   A1B2T 29 
A1B2T H17 H10 H 0 1 N N N N N N 9.723  15.357 21.205 -1.440 0.929  -0.319 H17 A1B2T 30 
A1B2T H18 H11 H 0 1 N N N N N N 8.978  13.847 20.580 -2.552 0.316  -1.571 H18 A1B2T 31 
A1B2T H8  H12 H 0 1 N N N N N N 9.452  12.866 24.804 0.152  0.656  -0.272 H8  A1B2T 32 
A1B2T H5  H13 H 0 1 N N N N N N 6.077  10.106 27.338 5.336  -2.582 -0.626 H5  A1B2T 33 
A1B2T H6  H14 H 0 1 N N N N N N 5.707  8.639  26.368 5.803  -1.839 0.923  H6  A1B2T 34 
A1B2T H7  H15 H 0 1 N N N N N N 7.038  8.607  27.574 4.585  -3.136 0.890  H7  A1B2T 35 
A1B2T H4  H16 H 0 1 N N N N N N 8.165  7.819  24.951 5.036  0.600  0.185  H4  A1B2T 36 
A1B2T H1  H17 H 0 1 N N N N N N 12.207 10.134 22.482 4.639  2.850  0.905  H1  A1B2T 37 
A1B2T H3  H18 H 0 1 N N N N N N 11.121 11.382 23.180 4.804  2.741  -0.864 H3  A1B2T 38 
A1B2T H2  H19 H 0 1 N N N N N N 11.822 10.109 24.236 4.096  4.197  -0.124 H2  A1B2T 39 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1B2T C   S   SING N N 1  
A1B2T S   C1  SING N N 2  
A1B2T C1  C2  DOUB Y N 3  
A1B2T C2  N   SING Y N 4  
A1B2T C3  N   SING N N 5  
A1B2T N   N1  SING Y N 6  
A1B2T N1  C4  DOUB Y N 7  
A1B2T C1  C4  SING Y N 8  
A1B2T C4  N2  SING N N 9  
A1B2T N2  C5  SING N N 10 
A1B2T O   C5  DOUB N N 11 
A1B2T C5  N3  SING N N 12 
A1B2T N3  C6  SING N N 13 
A1B2T C6  C7  SING N N 14 
A1B2T C7  C8  SING N N 15 
A1B2T C8  C9  SING N N 16 
A1B2T C9  C10 SING N N 17 
A1B2T N4  C10 SING N N 18 
A1B2T C10 O1  DOUB N N 19 
A1B2T C11 C9  SING N N 20 
A1B2T N3  C11 SING N N 21 
A1B2T C6  H10 SING N N 22 
A1B2T C6  H9  SING N N 23 
A1B2T C7  H11 SING N N 24 
A1B2T C7  H12 SING N N 25 
A1B2T C8  H13 SING N N 26 
A1B2T C8  H14 SING N N 27 
A1B2T N4  H16 SING N N 28 
A1B2T N4  H15 SING N N 29 
A1B2T C9  H   SING N N 30 
A1B2T C11 H17 SING N N 31 
A1B2T C11 H18 SING N N 32 
A1B2T N2  H8  SING N N 33 
A1B2T C3  H5  SING N N 34 
A1B2T C3  H6  SING N N 35 
A1B2T C3  H7  SING N N 36 
A1B2T C2  H4  SING N N 37 
A1B2T C   H1  SING N N 38 
A1B2T C   H3  SING N N 39 
A1B2T C   H2  SING N N 40 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1B2T SMILES           ACDLabs              14.52   "O=C(Nc1nn(C)cc1SC)N1CCCC(C1)C(N)=O"                                                                                                
A1B2T InChI            InChI                1.06    "InChI=1S/C12H19N5O2S/c1-16-7-9(20-2)11(15-16)14-12(19)17-5-3-4-8(6-17)10(13)18/h7-8H,3-6H2,1-2H3,(H2,13,18)(H,14,15,19)/t8-/m0/s1" 
A1B2T InChIKey         InChI                1.06    XJTLXYFPHTXJQS-QMMMGPOBSA-N                                                                                                         
A1B2T SMILES_CANONICAL CACTVS               3.385   "CSc1cn(C)nc1NC(=O)N2CCC[C@@H](C2)C(N)=O"                                                                                           
A1B2T SMILES           CACTVS               3.385   "CSc1cn(C)nc1NC(=O)N2CCC[CH](C2)C(N)=O"                                                                                             
A1B2T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(c(n1)NC(=O)N2CCC[C@@H](C2)C(=O)N)SC"                                                                                         
A1B2T SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(c(n1)NC(=O)N2CCCC(C2)C(=O)N)SC"                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B2T "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[1-methyl-4-(methylsulfanyl)-1H-pyrazol-3-yl]piperidine-1,3-dicarboxamide" 
A1B2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(1-methyl-4-methylsulfanyl-pyrazol-3-yl)piperidine-1,3-dicarboxamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B2T "Create component" 2025-03-21 RCSB 
A1B2T "Initial release"  2025-04-02 RCSB 
# 
